This project hooks up openpathsampling
package with ase
molecular dynamics
modules. The tutorials show several examples to display the workflow.
For Mac/Linux, create a conda environment using env_mac_linux.yml
:
conda env create -f env_mac_linux.yml
For Windows, openpathsampling
is not thoroughly tested and not available from a conda channel,
the package needs to be installed by pip
. A conda environment can be created by:
conda env create -f env_windows.yml
First, enable the nglview
extension for interactively viewing molecular structures and trajectories:
jupyter-nbextension enable nglview --py --sys-prefix
Start the notebook in terminal:
jupyter notebook